cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C19H14ClF2N3O — CID 86674978

IUPACcis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1c(-c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)cnc(Cl)c1F
InChIInChI=1S/C19H14ClF2N3O/c1-9-14(8-24-18(20)17(9)22)11-3-2-10-5-16(23-7-12(10)4-11)25-19(26)13-6-15(13)21/h2-5,7-8,13,15H,6H2,1H3,(H,23,25,26)/t13-,15+/m1/s1
InChIKeyAQXTUFCXJLYJRT-HIFRSBDPSA-N
MW373.79 g/mol
LogP4.69
Rot. Bonds3

About cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 86674978) has the molecular formula C19H14ClF2N3O and a molecular weight of 373.79 g/mol. Its IUPAC name is cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID86674978
Molecular FormulaC19H14ClF2N3O
Molecular Weight373.79 g/mol
Exact Mass373.08
IUPAC Namecis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1c(-c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)cnc(Cl)c1F
InChIInChI=1S/C19H14ClF2N3O/c1-9-14(8-24-18(20)17(9)22)11-3-2-10-5-16(23-7-12(10)4-11)25-19(26)13-6-15(13)21/h2-5,7-8,13,15H,6H2,1H3,(H,23,25,26)/t13-,15+/m1/s1
InChIKeyAQXTUFCXJLYJRT-HIFRSBDPSA-N
XLogP4.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 86674978) is cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is Cc1c(-c2ccc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3c2)cnc(Cl)c1F.
What is the InChIKey of cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is AQXTUFCXJLYJRT-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H14ClF2N3O/c1-9-14(8-24-18(20)17(9)22)11-3-2-10-5-16(23-7-12(10)4-11)25-19(26)13-6-15(13)21/h2-5,7-8,13,15H,6H2,1H3,(H,23,25,26)/t13-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 373.79 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 86674978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).